LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 2d LJ crack simulation

dimension	2
boundary	s s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.93
Lattice spacing in x,y,z = 1.11428 1.92998 1.11428
region		box block 0 100 0 40 -0.25 0.25
create_box	5 box
Created orthogonal box = (0 0 -0.278569) to (111.428 77.1994 0.278569)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 8141 atoms
  Time spent = 0.00162196 secs

mass		1 1.0
mass		2 1.0
mass		3 1.0
mass		4 1.0
mass		5 1.0

# LJ potentials

pair_style	lj/cut 2.5
pair_coeff	* * 1.0 1.0 2.5

# define groups

region	        1 block INF INF INF 1.25 INF INF
group		lower region 1
302 atoms in group lower
region		2 block INF INF 38.75 INF INF INF
group		upper region 2
302 atoms in group upper
group		boundary union lower upper
604 atoms in group boundary
group		mobile subtract all boundary
7537 atoms in group mobile

region		leftupper block INF 20 20 INF INF INF
region		leftlower block INF 20 INF 20 INF INF
group		leftupper region leftupper
841 atoms in group leftupper
group		leftlower region leftlower
841 atoms in group leftlower

set		group leftupper type 2
  841 settings made for type
set		group leftlower type 3
  841 settings made for type
set		group lower type 4
  302 settings made for type
set		group upper type 5
  302 settings made for type

# initial velocities

compute	  	new mobile temp
velocity	mobile create 0.01 887723 temp new
velocity	upper set 0.0 0.3 0.0
velocity	mobile ramp vy 0.0 0.3 y 1.25 38.75 sum yes

# fixes

fix		1 all nve
fix		2 boundary setforce NULL 0.0 0.0

# run

timestep	0.003
thermo		200
thermo_modify	temp new
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

neigh_modify	exclude type 2 3

#dump		1 all atom 500 dump.crack

#dump		2 all image 250 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 4

#dump		3 all movie 250 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 4

run		5000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 80 56 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.112 | 3.112 | 3.112 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0  0.065651733   -3.2595015            0   -3.1987287 -0.036239172    8605.5917 
     200  0.060086376   -3.2531936            0   -3.1975725  -0.23125026    8638.8101 
     400  0.060533553   -3.2509973            0   -3.1949623   -0.4305406    8679.2464 
     600   0.06082965   -3.2466949            0   -3.1903858   -0.6028531    8716.7569 
     800  0.061677224   -3.2413215            0   -3.1842278   -0.7482749     8756.226 
    1000  0.062383731   -3.2349273            0   -3.1771796  -0.87425132    8793.1116 
    1200  0.063709246   -3.2276094            0   -3.1686347  -0.98020161    8828.8863 
    1400  0.065404552   -3.2196608            0   -3.1591168   -1.0695384    8866.4893 
    1600  0.067579602   -3.2110378            0   -3.1484804   -1.1456387    8900.6772 
    1800  0.069324241   -3.2018536            0   -3.1376812   -1.2020999     8933.017 
    2000  0.071014927   -3.1921108            0   -3.1263733   -1.2430105    8963.9853 
    2200  0.072992881   -3.1818701            0   -3.1143017   -1.2701297    9004.4136 
    2400  0.075000723   -3.1712313            0   -3.1018043   -1.2830866    9034.9991 
    2600  0.076843477   -3.1601004            0   -3.0889675     -1.27924    9072.1325 
    2800  0.078671706   -3.1487747            0   -3.0759495   -1.2659604    9103.9526 
    3000  0.080713586   -3.1373277            0   -3.0626123   -1.2440673     9134.552 
    3200   0.08309469   -3.1260242            0   -3.0491047    -1.214547    9169.0003 
    3400  0.085424766   -3.1146623            0   -3.0355859   -1.1839326     9206.909 
    3600  0.087396485   -3.1029493            0   -3.0220477    -1.143412     9233.783 
    3800  0.089007987    -3.090822            0   -3.0084286   -1.1000791    9259.0348 
    4000  0.089813071   -3.0794078            0   -2.9962692    -1.062847      9281.82 
    4200   0.08584753   -3.0668559            0   -2.9873882    -1.037972    9308.8113 
    4400  0.086197517   -3.0559678            0   -2.9761761    -1.028843    9328.9666 
    4600  0.086766447   -3.0437627            0   -2.9634443   -1.0208785    9361.9925 
    4800  0.088195149   -3.0328502            0   -2.9512093   -1.0272063    9395.6122 
    5000  0.089415266   -3.0228825            0   -2.9401122   -1.0215336    9436.1637 
Loop time of 7.02888 on 1 procs for 5000 steps with 8141 atoms

Performance: 184382.046 tau/day, 711.350 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.8668     | 5.8668     | 5.8668     |   0.0 | 83.47
Neigh   | 0.29717    | 0.29717    | 0.29717    |   0.0 |  4.23
Comm    | 0.0045955  | 0.0045955  | 0.0045955  |   0.0 |  0.07
Output  | 0.0011108  | 0.0011108  | 0.0011108  |   0.0 |  0.02
Modify  | 0.65277    | 0.65277    | 0.65277    |   0.0 |  9.29
Other   |            | 0.2064     |            |       |  2.94

Nlocal:    8141 ave 8141 max 8141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    71389 ave 71389 max 71389 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 71389
Ave neighs/atom = 8.76907
Neighbor list builds = 100
Dangerous builds = 0
Total wall time: 0:00:07
